(1S,3R,5S)-2-(2,2-difluoroethyl)-3-[(2-methylpropan-2-yl)oxymethyl]-2-azabicyclo[3.1.0]hexane

C12H21F2NO — CID 140929478

IUPAC(1S,3R,5S)-2-(2,2-difluoroethyl)-3-[(2-methylpropan-2-yl)oxymethyl]-2-azabicyclo[3.1.0]hexane
SMILESCC(C)(C)OC[C@H]1C[C@@H]2C[C@@H]2N1CC(F)F
InChIInChI=1S/C12H21F2NO/c1-12(2,3)16-7-9-4-8-5-10(8)15(9)6-11(13)14/h8-11H,4-7H2,1-3H3/t8-,9-,10+/m1/s1
InChIKeyUSVDGIUBUWBCCW-BBBLOLIVSA-N
MW233.30 g/mol
LogP2.53
Rot. Bonds4

About (1S,3R,5S)-2-(2,2-difluoroethyl)-3-[(2-methylpropan-2-yl)oxymethyl]-2-azabicyclo[3.1.0]hexane

(1S,3R,5S)-2-(2,2-difluoroethyl)-3-[(2-methylpropan-2-yl)oxymethyl]-2-azabicyclo[3.1.0]hexane (PubChem CID 140929478) has the molecular formula C12H21F2NO and a molecular weight of 233.30 g/mol. Its IUPAC name is (1S,3R,5S)-2-(2,2-difluoroethyl)-3-[(2-methylpropan-2-yl)oxymethyl]-2-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name(1S,3R,5S)-2-(2,2-difluoroethyl)-3-[(2-methylpropan-2-yl)oxymethyl]-2-azabicyclo[3.1.0]hexane
PubChem CID140929478
Molecular FormulaC12H21F2NO
Molecular Weight233.30 g/mol
Exact Mass233.16
IUPAC Name(1S,3R,5S)-2-(2,2-difluoroethyl)-3-[(2-methylpropan-2-yl)oxymethyl]-2-azabicyclo[3.1.0]hexane
SMILESCC(C)(C)OC[C@H]1C[C@@H]2C[C@@H]2N1CC(F)F
InChIInChI=1S/C12H21F2NO/c1-12(2,3)16-7-9-4-8-5-10(8)15(9)6-11(13)14/h8-11H,4-7H2,1-3H3/t8-,9-,10+/m1/s1
InChIKeyUSVDGIUBUWBCCW-BBBLOLIVSA-N
XLogP2.53
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.30
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

6-Methyl-8-(2,2,2-trifluoroethyl)-3-oxa-8-azabicyclo[3.2.1]octane
CID 117608592
(6R)-6-methyl-8-(1,1,2,2,2-pentafluoroethyl)-3-oxa-8-azabicyclo[3.2.1]octane
CID 117814009
(6R)-6-methyl-8-(2,2,2-trifluoroethyl)-3-oxa-8-azabicyclo[3.2.1]octane
CID 117814010
6-Methyl-8-(1,1,2,2,2-pentafluoroethyl)-3-oxa-8-azabicyclo[3.2.1]octane
CID 118302712
4,4-Difluoro-1-methyl-2-[1-[(2-methylpropan-2-yl)oxy]cyclopropyl]pyrrolidine
CID 155794389
(2S)-6,6-difluoro-2-(methoxymethyl)-3-methyl-3-azabicyclo[3.1.0]hexane
CID 167162281
(2S)-6-fluoro-3,6-dimethyl-2-[(2-methylpropan-2-yl)oxymethyl]-3-azabicyclo[3.1.0]hexane
CID 170385886
(2S)-6,6-difluoro-3-methyl-2-[(2-methylpropan-2-yl)oxymethyl]-3-azabicyclo[3.1.0]hexane
CID 170389758
8-[3,3,3-Trifluoro-2-[(2-methylpropan-2-yl)oxymethyl]propyl]-3-oxa-8-azabicyclo[3.2.1]octane
CID 170389928
8-[(2S)-3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxymethyl]propyl]-3-oxa-8-azabicyclo[3.2.1]octane
CID 170390481
(1S,4R)-2-(2-fluoroethyl)-3-[(2-methylpropan-2-yl)oxymethyl]-2-azabicyclo[2.2.1]heptane
CID 171590818
(4R)-2-(2-fluoroethyl)-3-[(2-methylpropan-2-yl)oxymethyl]-2-azabicyclo[2.2.1]heptane
CID 171590851

Frequently Asked Questions

What is the IUPAC name of (1S,3R,5S)-2-(2,2-difluoroethyl)-3-[(2-methylpropan-2-yl)oxymethyl]-2-azabicyclo[3.1.0]hexane?
The IUPAC name of (1S,3R,5S)-2-(2,2-difluoroethyl)-3-[(2-methylpropan-2-yl)oxymethyl]-2-azabicyclo[3.1.0]hexane (CID 140929478) is (1S,3R,5S)-2-(2,2-difluoroethyl)-3-[(2-methylpropan-2-yl)oxymethyl]-2-azabicyclo[3.1.0]hexane.
What is the SMILES notation for (1S,3R,5S)-2-(2,2-difluoroethyl)-3-[(2-methylpropan-2-yl)oxymethyl]-2-azabicyclo[3.1.0]hexane?
The canonical SMILES for (1S,3R,5S)-2-(2,2-difluoroethyl)-3-[(2-methylpropan-2-yl)oxymethyl]-2-azabicyclo[3.1.0]hexane is CC(C)(C)OC[C@H]1C[C@@H]2C[C@@H]2N1CC(F)F.
What is the InChIKey of (1S,3R,5S)-2-(2,2-difluoroethyl)-3-[(2-methylpropan-2-yl)oxymethyl]-2-azabicyclo[3.1.0]hexane?
The InChIKey is USVDGIUBUWBCCW-BBBLOLIVSA-N. The full InChI is InChI=1S/C12H21F2NO/c1-12(2,3)16-7-9-4-8-5-10(8)15(9)6-11(13)14/h8-11H,4-7H2,1-3H3/t8-,9-,10+/m1/s1.
What are the key properties of (1S,3R,5S)-2-(2,2-difluoroethyl)-3-[(2-methylpropan-2-yl)oxymethyl]-2-azabicyclo[3.1.0]hexane?
(1S,3R,5S)-2-(2,2-difluoroethyl)-3-[(2-methylpropan-2-yl)oxymethyl]-2-azabicyclo[3.1.0]hexane has a molecular weight of 233.30 g/mol, XLogP of 2.53, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,5S)-2-(2,2-difluoroethyl)-3-[(2-methylpropan-2-yl)oxymethyl]-2-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 140929478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).